vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:12:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.469- 14 1.74 15 1.76 16 1.76 29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.72 30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.570 0.576- 5 1.10 56 0.537 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.49 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.414 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.432 0.678- 29 1.01 70 0.638 0.355 0.676- 29 1.01 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.205087770 0.528748260 0.309822860 0.257047140 0.398559990 0.261056100 0.126840790 0.457475370 0.211108610 0.655115820 0.637118300 0.502797810 0.558553400 0.579407620 0.504195510 0.605160420 0.774245750 0.502741170 0.259021710 0.491738030 0.268076580 0.158370170 0.537202240 0.228870800 0.350516350 0.540937470 0.344124810 0.439651060 0.476418250 0.344782490 0.364891880 0.423848320 0.468538370 0.615620280 0.573287300 0.454984130 0.652721500 0.723775350 0.457979980 0.645954630 0.420672960 0.451296570 0.581078840 0.319228120 0.380829550 0.575878790 0.365074590 0.575687160 0.271612660 0.524779700 0.170223580 0.299020920 0.511968890 0.338944690 0.182849420 0.562945190 0.134533310 0.123053650 0.598365360 0.255854210 0.613234870 0.581590150 0.345351890 0.635375740 0.498546320 0.479225510 0.648418360 0.712998130 0.347498830 0.700329940 0.765187880 0.473561300 0.385255100 0.478045040 0.385760760 0.335703770 0.461568470 0.553942700 0.461627940 0.556111780 0.350935210 0.600641100 0.368483270 0.469495980 0.611241320 0.383960480 0.662760590 0.615997970 0.256533440 0.343480120 0.193484080 0.500117020 0.368292180 0.212953920 0.579583360 0.333963250 0.246118750 0.544943840 0.139439610 0.251891110 0.375516500 0.326855860 0.288766910 0.379512350 0.234295210 0.230280630 0.381481780 0.216335480 0.100339330 0.463702700 0.161033700 0.111296900 0.439746500 0.273289230 0.149256910 0.417677990 0.187492220 0.164369310 0.586140340 0.091377740 0.094668090 0.585961970 0.281898260 0.366895310 0.560946840 0.254243550 0.349359810 0.599799440 0.405174700 0.463664600 0.424006730 0.397382240 0.441767840 0.459068810 0.248001080 0.333422740 0.374693750 0.428243900 0.404352230 0.389552070 0.507794640 0.304097300 0.478067050 0.542925490 0.351686950 0.492043380 0.597899840 0.484533530 0.571081410 0.305014650 0.467407880 0.578352160 0.410816320 0.650993120 0.638647450 0.575888320 0.689192730 0.618404230 0.490340800 0.625617040 0.623884250 0.323462940 0.558642300 0.569523990 0.576341880 0.536552350 0.542399940 0.472354280 0.544083130 0.629342660 0.493191730 0.604404860 0.824654500 0.473297920 0.607203590 0.779777950 0.575681060 0.573092710 0.750089100 0.487535830 0.656479260 0.750376990 0.309538310 0.700696390 0.800175100 0.518234960 0.657456330 0.415602410 0.354587420 0.685127240 0.400296320 0.506168670 0.539293580 0.287354960 0.413787820 0.572885840 0.362137770 0.301371310 0.538704400 0.414475650 0.582246580 0.558766440 0.295666950 0.587678460 0.617663360 0.432473720 0.677798450 0.638120090 0.354858010 0.676027220 0.640649890 0.267623360 0.299277630 0.625565780 0.218719630 0.384766200 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20508777 0.52874826 0.30982286 0.25704714 0.39855999 0.26105610 0.12684079 0.45747537 0.21110861 0.65511582 0.63711830 0.50279781 0.55855340 0.57940762 0.50419551 0.60516042 0.77424575 0.50274117 0.25902171 0.49173803 0.26807658 0.15837017 0.53720224 0.22887080 0.35051635 0.54093747 0.34412481 0.43965106 0.47641825 0.34478249 0.36489188 0.42384832 0.46853837 0.61562028 0.57328730 0.45498413 0.65272150 0.72377535 0.45797998 0.64595463 0.42067296 0.45129657 0.58107884 0.31922812 0.38082955 0.57587879 0.36507459 0.57568716 0.27161266 0.52477970 0.17022358 0.29902092 0.51196889 0.33894469 0.18284942 0.56294519 0.13453331 0.12305365 0.59836536 0.25585421 0.61323487 0.58159015 0.34535189 0.63537574 0.49854632 0.47922551 0.64841836 0.71299813 0.34749883 0.70032994 0.76518788 0.47356130 0.38525510 0.47804504 0.38576076 0.33570377 0.46156847 0.55394270 0.46162794 0.55611178 0.35093521 0.60064110 0.36848327 0.46949598 0.61124132 0.38396048 0.66276059 0.61599797 0.25653344 0.34348012 0.19348408 0.50011702 0.36829218 0.21295392 0.57958336 0.33396325 0.24611875 0.54494384 0.13943961 0.25189111 0.37551650 0.32685586 0.28876691 0.37951235 0.23429521 0.23028063 0.38148178 0.21633548 0.10033933 0.46370270 0.16103370 0.11129690 0.43974650 0.27328923 0.14925691 0.41767799 0.18749222 0.16436931 0.58614034 0.09137774 0.09466809 0.58596197 0.28189826 0.36689531 0.56094684 0.25424355 0.34935981 0.59979944 0.40517470 0.46366460 0.42400673 0.39738224 0.44176784 0.45906881 0.24800108 0.33342274 0.37469375 0.42824390 0.40435223 0.38955207 0.50779464 0.30409730 0.47806705 0.54292549 0.35168695 0.49204338 0.59789984 0.48453353 0.57108141 0.30501465 0.46740788 0.57835216 0.41081632 0.65099312 0.63864745 0.57588832 0.68919273 0.61840423 0.49034080 0.62561704 0.62388425 0.32346294 0.55864230 0.56952399 0.57634188 0.53655235 0.54239994 0.47235428 0.54408313 0.62934266 0.49319173 0.60440486 0.82465450 0.47329792 0.60720359 0.77977795 0.57568106 0.57309271 0.75008910 0.48753583 0.65647926 0.75037699 0.30953831 0.70069639 0.80017510 0.51823496 0.65745633 0.41560241 0.35458742 0.68512724 0.40029632 0.50616867 0.53929358 0.28735496 0.41378782 0.57288584 0.36213777 0.30137131 0.53870440 0.41447565 0.58224658 0.55876644 0.29566695 0.58767846 0.61766336 0.43247372 0.67779845 0.63812009 0.35485801 0.67602722 0.64064989 0.26762336 0.29927763 0.62556578 0.21871963 0.38476620 position of ions in cartesian coordinates (Angst): 6.15263310 10.57496520 4.64734290 7.71141420 7.97119980 3.91584150 3.80522370 9.14950740 3.16662915 19.65347460 12.74236600 7.54196715 16.75660200 11.58815240 7.56293265 18.15481260 15.48491500 7.54111755 7.77065130 9.83476060 4.02114870 4.75110510 10.74404480 3.43306200 10.51549050 10.81874940 5.16187215 13.18953180 9.52836500 5.17173735 10.94675640 8.47696640 7.02807555 18.46860840 11.46574600 6.82476195 19.58164500 14.47550700 6.86969970 19.37863890 8.41345920 6.76944855 17.43236520 6.38456240 5.71244325 17.27636370 7.30149180 8.63530740 8.14837980 10.49559400 2.55335370 8.97062760 10.23937780 5.08417035 5.48548260 11.25890380 2.01799965 3.69160950 11.96730720 3.83781315 18.39704610 11.63180300 5.18027835 19.06127220 9.97092640 7.18838265 19.45255080 14.25996260 5.21248245 21.00989820 15.30375760 7.10341950 11.55765300 9.56090080 5.78641140 10.07111310 9.23136940 8.30914050 13.84883820 11.12223560 5.26402815 18.01923300 7.36966540 7.04243970 18.33723960 7.67920960 9.94140885 18.47993910 5.13066880 5.15220180 5.80452240 10.00234040 5.52438270 6.38861760 11.59166720 5.00944875 7.38356250 10.89887680 2.09159415 7.55673330 7.51033000 4.90283790 8.66300730 7.59024700 3.51442815 6.90841890 7.62963560 3.24503220 3.01017990 9.27405400 2.41550550 3.33890700 8.79493000 4.09933845 4.47770730 8.35355980 2.81238330 4.93107930 11.72280680 1.37066610 2.84004270 11.71923940 4.22847390 11.00685930 11.21893680 3.81365325 10.48079430 11.99598880 6.07762050 13.90993800 8.48013460 5.96073360 13.25303520 9.18137620 3.72001620 10.00268220 7.49387500 6.42365850 12.13056690 7.79104140 7.61691960 9.12291900 9.56134100 8.14388235 10.55060850 9.84086760 8.96849760 14.53600590 11.42162820 4.57521975 14.02223640 11.56704320 6.16224480 19.52979360 12.77294900 8.63832480 20.67578190 12.36808460 7.35511200 18.76851120 12.47768500 4.85194410 16.75926900 11.39047980 8.64512820 16.09657050 10.84799880 7.08531420 16.32249390 12.58685320 7.39787595 18.13214580 16.49309000 7.09946880 18.21610770 15.59555900 8.63521590 17.19278130 15.00178200 7.31303745 19.69437780 15.00753980 4.64307465 21.02089170 16.00350200 7.77352440 19.72368990 8.31204820 5.31881130 20.55381720 8.00592640 7.59253005 16.17880740 5.74709920 6.20681730 17.18657520 7.24275540 4.52056965 16.16113200 8.28951300 8.73369870 16.76299320 5.91333900 8.81517690 18.52990080 8.64947440 10.16697675 19.14360270 7.09716020 10.14040830 19.21949670 5.35246720 4.48916445 18.76697340 4.37439260 5.77149300 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448096E+04 (-0.4419337E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -19510.99393810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78027973 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00799173 eigenvalues EBANDS = -1103.16860363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.09627541 eV energy without entropy = 1448.08828368 energy(sigma->0) = 1448.09361150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223629E+04 (-0.1146990E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -19510.99393810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78027973 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05680541 eigenvalues EBANDS = -2326.84655546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46713726 eV energy without entropy = 224.41033186 energy(sigma->0) = 224.44820213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873341E+03 (-0.5842015E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -19510.99393810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78027973 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03496045 eigenvalues EBANDS = -2914.15879558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.86694782 eV energy without entropy = -362.90190827 energy(sigma->0) = -362.87860130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060321E+02 (-0.7036575E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -19510.99393810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78027973 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03930264 eigenvalues EBANDS = -2984.76634409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47015414 eV energy without entropy = -433.50945678 energy(sigma->0) = -433.48325502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583862E+01 (-0.1581267E+01) number of electron 184.0000035 magnetization augmentation part 8.2866359 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -19510.99393810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78027973 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03947659 eigenvalues EBANDS = -2986.35038018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05401627 eV energy without entropy = -435.09349286 energy(sigma->0) = -435.06717514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596616E+02 (-0.1480308E+02) number of electron 184.0000031 magnetization augmentation part 6.3925706 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -19939.72737702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09158285 PAW double counting = 10121.95518807 -9976.46405558 entropy T*S EENTRO = 0.05112413 eigenvalues EBANDS = -2531.85662102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08785948 eV energy without entropy = -389.13898361 energy(sigma->0) = -389.10490086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3466262E+01 (-0.1348235E+01) number of electron 184.0000031 magnetization augmentation part 6.1009608 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20082.53115119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30077778 PAW double counting = 15014.73711910 -14869.96718682 entropy T*S EENTRO = 0.03133361 eigenvalues EBANDS = -2393.05478929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62159772 eV energy without entropy = -385.65293132 energy(sigma->0) = -385.63204225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1479243E+01 (-0.2047359E+00) number of electron 184.0000032 magnetization augmentation part 6.1960060 magnetization Broyden mixing: rms(total) = 0.43141E+00 rms(broyden)= 0.43134E+00 rms(prec ) = 0.45080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.2672 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20155.83995790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29716000 PAW double counting = 17235.93197610 -17091.37316629 entropy T*S EENTRO = 0.04890842 eigenvalues EBANDS = -2322.06957454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.14235513 eV energy without entropy = -384.19126355 energy(sigma->0) = -384.15865794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5470679E+00 (-0.1275705E+00) number of electron 184.0000030 magnetization augmentation part 6.1683237 magnetization Broyden mixing: rms(total) = 0.12179E+00 rms(broyden)= 0.12164E+00 rms(prec ) = 0.14042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.3018 1.0909 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20238.27937231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47234336 PAW double counting = 18911.88727051 -18767.63402344 entropy T*S EENTRO = 0.03561408 eigenvalues EBANDS = -2242.93941850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59528721 eV energy without entropy = -383.63090129 energy(sigma->0) = -383.60715857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6820399E-01 (-0.1661100E-01) number of electron 184.0000030 magnetization augmentation part 6.1596909 magnetization Broyden mixing: rms(total) = 0.10897E+00 rms(broyden)= 0.10882E+00 rms(prec ) = 0.12639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 2.3135 1.0704 1.0704 0.8036 0.8036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20256.18785078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95881885 PAW double counting = 18988.92655406 -18844.64541661 entropy T*S EENTRO = 0.05178631 eigenvalues EBANDS = -2225.49327414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52708322 eV energy without entropy = -383.57886952 energy(sigma->0) = -383.54434532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1157138E-01 (-0.4063854E-01) number of electron 184.0000031 magnetization augmentation part 6.1556433 magnetization Broyden mixing: rms(total) = 0.10800E+00 rms(broyden)= 0.10776E+00 rms(prec ) = 0.12554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.2396 1.3472 1.1089 1.1089 0.8988 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20264.32498230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12815567 PAW double counting = 19005.76494759 -18861.45794389 entropy T*S EENTRO = 0.05056640 eigenvalues EBANDS = -2217.53855439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51551184 eV energy without entropy = -383.56607823 energy(sigma->0) = -383.53236730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9337389E-02 (-0.1319906E-01) number of electron 184.0000031 magnetization augmentation part 6.1599604 magnetization Broyden mixing: rms(total) = 0.12280E+00 rms(broyden)= 0.12246E+00 rms(prec ) = 0.13715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0991 2.1568 1.7396 1.0575 1.0575 0.7056 0.7056 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20278.61189244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34074798 PAW double counting = 18987.55398205 -18843.18921484 entropy T*S EENTRO = 0.05071775 eigenvalues EBANDS = -2203.51281403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50617445 eV energy without entropy = -383.55689219 energy(sigma->0) = -383.52308036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3681557E-01 (-0.1042199E-01) number of electron 184.0000031 magnetization augmentation part 6.1558227 magnetization Broyden mixing: rms(total) = 0.65223E-01 rms(broyden)= 0.64981E-01 rms(prec ) = 0.77455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 2.1173 1.8196 1.0605 1.0605 0.6816 0.6816 0.3245 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20285.91800364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48575389 PAW double counting = 18983.20429044 -18838.82570132 entropy T*S EENTRO = 0.04897230 eigenvalues EBANDS = -2196.32696965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46935888 eV energy without entropy = -383.51833118 energy(sigma->0) = -383.48568298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3854240E-02 (-0.1373871E-02) number of electron 184.0000031 magnetization augmentation part 6.1544909 magnetization Broyden mixing: rms(total) = 0.39563E-01 rms(broyden)= 0.39460E-01 rms(prec ) = 0.52273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 2.1621 2.1621 1.0762 1.0762 0.7322 0.7322 0.4857 0.4857 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20289.37127655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54257528 PAW double counting = 18980.78068420 -18836.39481899 entropy T*S EENTRO = 0.05051260 eigenvalues EBANDS = -2192.93548028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46550463 eV energy without entropy = -383.51601724 energy(sigma->0) = -383.48234217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6264379E-02 (-0.1237526E-02) number of electron 184.0000030 magnetization augmentation part 6.1523823 magnetization Broyden mixing: rms(total) = 0.31410E-01 rms(broyden)= 0.31346E-01 rms(prec ) = 0.42422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.5701 2.5701 1.1618 1.1618 1.0361 0.6904 0.6904 0.5746 0.3570 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20302.29281995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74754033 PAW double counting = 18966.43971617 -18822.02484545 entropy T*S EENTRO = 0.04947080 eigenvalues EBANDS = -2180.24060125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45924026 eV energy without entropy = -383.50871106 energy(sigma->0) = -383.47573052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5063401E-03 (-0.1595974E-02) number of electron 184.0000031 magnetization augmentation part 6.1515999 magnetization Broyden mixing: rms(total) = 0.41806E-01 rms(broyden)= 0.41689E-01 rms(prec ) = 0.48197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 2.8736 2.6794 1.1372 1.1372 0.9947 0.8836 0.8836 0.5460 0.5460 0.3382 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20318.85857090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98809069 PAW double counting = 18951.51443147 -18807.06743503 entropy T*S EENTRO = 0.05066186 eigenvalues EBANDS = -2163.94821110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45873392 eV energy without entropy = -383.50939578 energy(sigma->0) = -383.47562120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3072167E-02 (-0.4760778E-03) number of electron 184.0000031 magnetization augmentation part 6.1502033 magnetization Broyden mixing: rms(total) = 0.20286E-01 rms(broyden)= 0.20226E-01 rms(prec ) = 0.25617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 3.4482 2.5322 1.1006 1.1006 1.0793 1.0793 0.9915 0.6716 0.5771 0.5771 0.3416 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20326.37372115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06881880 PAW double counting = 18934.75264200 -18790.29655632 entropy T*S EENTRO = 0.05025175 eigenvalues EBANDS = -2156.52554024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46180608 eV energy without entropy = -383.51205784 energy(sigma->0) = -383.47855667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8326799E-02 (-0.3474786E-03) number of electron 184.0000030 magnetization augmentation part 6.1487393 magnetization Broyden mixing: rms(total) = 0.17159E-01 rms(broyden)= 0.17118E-01 rms(prec ) = 0.20860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 3.6036 2.5003 1.4444 1.4444 1.0434 1.0434 1.0397 0.7906 0.7906 0.5687 0.5687 0.3405 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20333.89088180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13576661 PAW double counting = 18920.85891254 -18776.39733746 entropy T*S EENTRO = 0.05038105 eigenvalues EBANDS = -2149.08927291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47013288 eV energy without entropy = -383.52051393 energy(sigma->0) = -383.48692657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1147199E-01 (-0.3648703E-03) number of electron 184.0000030 magnetization augmentation part 6.1482150 magnetization Broyden mixing: rms(total) = 0.12320E-01 rms(broyden)= 0.12287E-01 rms(prec ) = 0.14692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 4.2197 2.4748 1.8178 1.4038 1.1205 1.1205 1.0611 1.0611 0.7282 0.7282 0.5727 0.5727 0.3408 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20339.70007455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16597888 PAW double counting = 18915.25123048 -18770.79095131 entropy T*S EENTRO = 0.04979988 eigenvalues EBANDS = -2143.31988734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48160488 eV energy without entropy = -383.53140475 energy(sigma->0) = -383.49820484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8572165E-02 (-0.1327061E-03) number of electron 184.0000030 magnetization augmentation part 6.1484169 magnetization Broyden mixing: rms(total) = 0.11758E-01 rms(broyden)= 0.11746E-01 rms(prec ) = 0.13198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 4.6164 2.4432 1.9752 1.5068 1.1658 1.1658 1.0374 1.0374 0.8958 0.8958 0.7379 0.5695 0.5695 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20344.43882010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18554297 PAW double counting = 18910.47292155 -18766.00989328 entropy T*S EENTRO = 0.04964358 eigenvalues EBANDS = -2138.61187086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49017704 eV energy without entropy = -383.53982063 energy(sigma->0) = -383.50672490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.5156773E-02 (-0.7269219E-04) number of electron 184.0000031 magnetization augmentation part 6.1488571 magnetization Broyden mixing: rms(total) = 0.78483E-02 rms(broyden)= 0.77985E-02 rms(prec ) = 0.90060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 5.4222 2.4744 2.4744 1.3606 1.3606 1.1560 1.0764 1.0764 0.8743 0.8743 0.5707 0.5707 0.6778 0.6778 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20346.30693934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18814009 PAW double counting = 18912.68414229 -18768.21969063 entropy T*S EENTRO = 0.04948660 eigenvalues EBANDS = -2136.75277193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49533381 eV energy without entropy = -383.54482042 energy(sigma->0) = -383.51182935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3881860E-02 (-0.2595406E-04) number of electron 184.0000031 magnetization augmentation part 6.1487734 magnetization Broyden mixing: rms(total) = 0.41226E-02 rms(broyden)= 0.41187E-02 rms(prec ) = 0.48429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 6.1073 2.7804 2.4466 1.5093 1.5093 1.2062 1.0906 1.0906 0.9021 0.9021 0.5705 0.5705 0.7400 0.7253 0.7253 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20347.81209967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19237299 PAW double counting = 18915.16261911 -18770.69804847 entropy T*S EENTRO = 0.04966672 eigenvalues EBANDS = -2135.25602544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49921567 eV energy without entropy = -383.54888240 energy(sigma->0) = -383.51577125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3431959E-02 (-0.1470865E-04) number of electron 184.0000031 magnetization augmentation part 6.1486075 magnetization Broyden mixing: rms(total) = 0.26177E-02 rms(broyden)= 0.26145E-02 rms(prec ) = 0.31531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 6.9144 3.1700 2.3486 1.7304 1.7304 1.3669 1.0301 1.0301 1.0423 1.0423 0.5705 0.5705 0.7503 0.7503 0.7507 0.7507 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20348.63964957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18980049 PAW double counting = 18916.90793883 -18772.44347676 entropy T*S EENTRO = 0.04970945 eigenvalues EBANDS = -2134.42926915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50264763 eV energy without entropy = -383.55235709 energy(sigma->0) = -383.51921745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3953705E-02 (-0.2176212E-04) number of electron 184.0000031 magnetization augmentation part 6.1484168 magnetization Broyden mixing: rms(total) = 0.30572E-02 rms(broyden)= 0.30440E-02 rms(prec ) = 0.34176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 7.1985 3.5575 2.2113 2.2113 1.4787 1.4787 1.1422 1.1422 0.8751 0.8751 0.9718 0.9718 0.5704 0.5704 0.7923 0.7082 0.7082 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.16315678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18311730 PAW double counting = 18919.95789289 -18775.49352702 entropy T*S EENTRO = 0.04972192 eigenvalues EBANDS = -2133.90294875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50660134 eV energy without entropy = -383.55632326 energy(sigma->0) = -383.52317531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1773466E-02 (-0.8094471E-05) number of electron 184.0000031 magnetization augmentation part 6.1484291 magnetization Broyden mixing: rms(total) = 0.11197E-02 rms(broyden)= 0.11130E-02 rms(prec ) = 0.12935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 7.6807 3.7662 2.2797 2.2797 1.7146 1.7146 1.2057 1.0059 1.0059 1.0595 1.0595 0.5704 0.5704 0.7971 0.7971 0.7438 0.7438 0.7332 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.33308788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17967760 PAW double counting = 18921.31549873 -18776.85096654 entropy T*S EENTRO = 0.04969271 eigenvalues EBANDS = -2133.73148851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50837480 eV energy without entropy = -383.55806751 energy(sigma->0) = -383.52493904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8459277E-03 (-0.4419443E-05) number of electron 184.0000031 magnetization augmentation part 6.1485452 magnetization Broyden mixing: rms(total) = 0.19941E-02 rms(broyden)= 0.19878E-02 rms(prec ) = 0.21943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 7.8585 4.0793 2.4564 2.4564 1.7228 1.7228 1.1994 1.0975 1.0975 1.0257 1.0257 0.9137 0.9137 0.5704 0.5704 0.7782 0.7782 0.7246 0.7246 0.3409 0.2543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.43734448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17833213 PAW double counting = 18920.70858196 -18776.24367455 entropy T*S EENTRO = 0.04970840 eigenvalues EBANDS = -2133.62712329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50922073 eV energy without entropy = -383.55892914 energy(sigma->0) = -383.52579020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5629328E-03 (-0.1879167E-05) number of electron 184.0000031 magnetization augmentation part 6.1484817 magnetization Broyden mixing: rms(total) = 0.97532E-03 rms(broyden)= 0.97400E-03 rms(prec ) = 0.10847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 8.2218 4.6724 2.5802 2.5802 1.6284 1.6284 1.3065 1.3065 1.1532 1.1532 0.9900 0.9900 1.0367 0.5704 0.5704 0.8235 0.8235 0.7822 0.7201 0.7201 0.2543 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.45174340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17741346 PAW double counting = 18920.43057293 -18775.96576576 entropy T*S EENTRO = 0.04974275 eigenvalues EBANDS = -2133.61230272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50978367 eV energy without entropy = -383.55952641 energy(sigma->0) = -383.52636458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2953108E-03 (-0.1764960E-05) number of electron 184.0000031 magnetization augmentation part 6.1483953 magnetization Broyden mixing: rms(total) = 0.59158E-03 rms(broyden)= 0.58519E-03 rms(prec ) = 0.64942E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 8.2118 5.1912 2.6002 2.6002 1.8042 1.5766 1.5766 1.1233 1.1233 1.1450 1.1450 0.9638 0.9638 0.5704 0.5704 0.8928 0.8928 0.8352 0.8352 0.7233 0.7233 0.2543 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.48398786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17717434 PAW double counting = 18920.38865745 -18775.92394565 entropy T*S EENTRO = 0.04974301 eigenvalues EBANDS = -2133.58001934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51007898 eV energy without entropy = -383.55982199 energy(sigma->0) = -383.52665998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1247942E-03 (-0.3357484E-06) number of electron 184.0000031 magnetization augmentation part 6.1483903 magnetization Broyden mixing: rms(total) = 0.37444E-03 rms(broyden)= 0.37409E-03 rms(prec ) = 0.41775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6211 8.4718 5.4749 2.8552 2.5934 1.6995 1.6995 1.2531 1.2531 1.5006 1.5006 0.5704 0.5704 0.2543 0.3409 0.9720 0.9720 0.9459 0.9459 0.9737 0.9737 0.8158 0.8158 0.7273 0.7273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.48560640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17695414 PAW double counting = 18920.15994379 -18775.69529970 entropy T*S EENTRO = 0.04973729 eigenvalues EBANDS = -2133.57823198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51020377 eV energy without entropy = -383.55994106 energy(sigma->0) = -383.52678287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8655563E-04 (-0.3571910E-06) number of electron 184.0000031 magnetization augmentation part 6.1484247 magnetization Broyden mixing: rms(total) = 0.19881E-03 rms(broyden)= 0.19774E-03 rms(prec ) = 0.22657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 8.5057 5.7295 3.0230 2.4927 1.9805 1.9805 1.2728 1.2728 1.1391 1.1391 1.2081 1.0671 1.0671 0.9842 0.9842 0.5704 0.5704 0.2543 0.3409 0.8814 0.8814 0.8092 0.8092 0.7216 0.7216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.50240613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17685294 PAW double counting = 18919.97744186 -18775.51272386 entropy T*S EENTRO = 0.04973065 eigenvalues EBANDS = -2133.56148486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51029033 eV energy without entropy = -383.56002098 energy(sigma->0) = -383.52686721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4123069E-04 (-0.1208709E-06) number of electron 184.0000031 magnetization augmentation part 6.1484348 magnetization Broyden mixing: rms(total) = 0.21212E-03 rms(broyden)= 0.21178E-03 rms(prec ) = 0.23536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6497 8.6002 5.8933 3.4186 2.5465 1.9372 1.9372 1.6732 1.4088 1.4088 1.1862 1.1862 1.0763 1.0763 0.9653 0.9653 0.5704 0.5704 0.2543 0.3409 0.9537 0.9537 0.8703 0.8236 0.8236 0.7252 0.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.51111506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17693205 PAW double counting = 18920.02893390 -18775.56422662 entropy T*S EENTRO = 0.04972305 eigenvalues EBANDS = -2133.55287796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51033156 eV energy without entropy = -383.56005460 energy(sigma->0) = -383.52690591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.3564023E-04 (-0.1456732E-06) number of electron 184.0000031 magnetization augmentation part 6.1484286 magnetization Broyden mixing: rms(total) = 0.10556E-03 rms(broyden)= 0.10499E-03 rms(prec ) = 0.11657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6717 8.7305 6.2677 3.7803 2.5854 2.3150 1.8679 1.8679 1.1648 1.1648 1.2021 1.2021 1.2478 1.2478 1.1561 0.9654 0.9654 0.5704 0.5704 0.2543 0.3409 0.8835 0.8835 0.8191 0.8173 0.8173 0.7243 0.7243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.51907212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17700319 PAW double counting = 18919.96665665 -18775.50196028 entropy T*S EENTRO = 0.04972063 eigenvalues EBANDS = -2133.54501435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51036720 eV energy without entropy = -383.56008783 energy(sigma->0) = -383.52694074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1162652E-04 (-0.6762822E-07) number of electron 184.0000031 magnetization augmentation part 6.1484174 magnetization Broyden mixing: rms(total) = 0.14857E-03 rms(broyden)= 0.14839E-03 rms(prec ) = 0.15940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6772 8.8024 6.3697 4.0473 2.5097 2.5097 1.9957 1.9957 1.3795 1.3795 1.1006 1.1006 1.2379 0.2543 0.5704 0.5704 0.3409 1.0826 1.0826 0.9552 0.9552 0.9982 0.9982 0.8467 0.8467 0.7247 0.7247 0.7914 0.7914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.52386317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17705646 PAW double counting = 18919.94268241 -18775.47800980 entropy T*S EENTRO = 0.04972144 eigenvalues EBANDS = -2133.54026525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51037882 eV energy without entropy = -383.56010027 energy(sigma->0) = -383.52695264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6174776E-05 (-0.2629256E-07) number of electron 184.0000031 magnetization augmentation part 6.1484174 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13992.62059349 -Hartree energ DENC = -20349.52601496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17706436 PAW double counting = 18919.93303262 -18775.46835888 entropy T*S EENTRO = 0.04972398 eigenvalues EBANDS = -2133.53813120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51038500 eV energy without entropy = -383.56010897 energy(sigma->0) = -383.52695966 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5873 2 -57.4238 3 -57.9687 4 -57.6514 5 -57.5693 6 -58.0266 7 -93.0689 8 -93.5240 9 -93.0590 10 -92.7928 11 -92.7770 12 -93.1771 13 -93.5791 14 -93.1348 15 -92.8286 16 -92.8041 17 -79.3707 18 -79.7163 19 -80.4312 20 -80.2485 21 -79.5054 22 -79.8080 23 -80.5021 24 -80.2986 25 -71.9828 26 -72.2299 27 -72.2542 28 -71.9430 29 -72.1604 30 -72.3349 31 -41.7034 32 -41.6095 33 -43.4161 34 -41.2208 35 -41.1751 36 -41.2814 37 -41.7665 38 -41.8003 39 -41.7359 40 -44.7529 41 -44.6890 42 -39.7616 43 -39.7362 44 -39.7000 45 -39.7684 46 -39.7222 47 -39.8071 48 -42.9234 49 -42.9374 50 -42.9161 51 -42.9711 52 -41.7680 53 -41.6818 54 -43.5422 55 -41.3798 56 -41.3168 57 -41.4577 58 -41.8218 59 -41.8516 60 -41.8003 61 -44.8249 62 -44.7430 63 -39.9254 64 -39.8395 65 -39.8515 66 -39.8388 67 -39.7493 68 -39.8160 69 -42.9361 70 -42.9487 71 -43.0379 72 -43.0472 E-fermi : -5.1903 XC(G=0): -1.0365 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0646 2.00000 2 -25.0070 2.00000 3 -24.5166 2.00000 4 -24.4519 2.00000 5 -24.1562 2.00000 6 -24.0654 2.00000 7 -23.6470 2.00000 8 -23.5329 2.00000 9 -20.5228 2.00000 10 -20.5126 2.00000 11 -20.3404 2.00000 12 -20.3234 2.00000 13 -19.5578 2.00000 14 -19.5425 2.00000 15 -17.2988 2.00000 16 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0.031 -0.006 -3.069 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5044.06200 3706.93126 5241.61448 607.05396 -453.25273 1366.29964 Hartree 7035.72274 5836.55406 7477.25762 508.56627 -380.43494 1321.80882 E(xc) -723.82953 -724.06571 -723.87755 0.28044 -0.29585 -0.09593 Local -14071.58673-11532.40928-14685.92021 -1107.68589 812.00523 -2690.06535 n-local -65.36668 -63.03276 -64.66448 -0.05421 -0.33131 -1.39682 augment 10.97341 10.21037 10.07199 -0.36120 1.46873 -0.04660 Kinetic 2746.14958 2742.09035 2721.50087 -7.65051 20.77153 3.46090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1124605 -10.9589722 -11.2545445 0.1488634 -0.0693453 -0.0353476 in kB -1.9782369 -1.9509130 -2.0035307 0.0265006 -0.0123448 -0.0062926 external PRESSURE = -1.9775602 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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0.995E-13 -.426E-13 -.526E-12 -.393E+02 0.588E+02 0.323E+02 -.720E-03 -.823E-02 0.724E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15263 10.57497 4.64734 0.005868 -0.000351 -0.002665 7.71141 7.97120 3.91584 0.002102 -0.004820 0.002708 3.80522 9.14951 3.16663 0.000844 0.001693 0.002048 19.65347 12.74237 7.54197 0.000869 0.009605 0.003333 16.75660 11.58815 7.56293 -0.001745 0.004930 0.001911 18.15481 15.48491 7.54112 -0.003908 0.000733 -0.000232 7.77065 9.83476 4.02115 -0.016233 -0.004937 -0.015758 4.75111 10.74404 3.43306 0.000882 0.000721 0.002321 10.51549 10.81875 5.16187 -0.018090 0.007464 -0.003533 13.18953 9.52837 5.17174 0.004316 -0.010400 -0.007950 10.94676 8.47697 7.02808 0.001747 -0.010391 0.006869 18.46861 11.46575 6.82476 0.008574 -0.015884 0.014208 19.58164 14.47551 6.86970 0.003002 0.000898 0.004473 19.37864 8.41346 6.76945 0.007677 0.010646 0.035586 17.43237 6.38456 5.71244 -0.004395 0.044123 0.037039 17.27636 7.30149 8.63531 0.094280 0.042138 0.121581 8.14838 10.49559 2.55335 0.007146 -0.008507 -0.001381 8.97063 10.23938 5.08417 0.027241 0.009924 0.011578 5.48548 11.25890 2.01800 -0.007406 0.003573 -0.007822 3.69161 11.96731 3.83781 -0.003728 -0.002897 0.005652 18.39705 11.63180 5.18028 -0.010247 -0.000234 0.002043 19.06127 9.97093 7.18838 0.000021 0.009576 -0.009441 19.45255 14.25996 5.21248 -0.001037 0.003339 -0.003353 21.00990 15.30376 7.10342 -0.000910 -0.004480 -0.012729 11.55765 9.56090 5.78641 0.003232 0.005479 -0.002923 10.07111 9.23137 8.30914 0.008794 0.005395 0.006551 13.84884 11.12224 5.26403 0.008282 0.002064 -0.020325 18.01923 7.36967 7.04244 -0.014372 -0.030449 -0.065250 18.33724 7.67921 9.94141 -0.193791 -0.044156 -0.121654 18.47994 5.13067 5.15220 0.037783 -0.052618 0.007270 5.80452 10.00234 5.52438 -0.000067 0.005007 0.000507 6.38862 11.59167 5.00945 -0.001554 0.000066 -0.002264 7.38356 10.89888 2.09159 -0.003810 -0.000506 -0.002181 7.55673 7.51033 4.90284 -0.004326 -0.002683 0.004395 8.66301 7.59025 3.51443 -0.002616 0.000088 0.001187 6.90842 7.62964 3.24503 -0.003471 0.000773 -0.001329 3.01018 9.27405 2.41551 -0.001829 0.000676 -0.001278 3.33891 8.79493 4.09934 -0.004068 -0.000282 -0.000673 4.47771 8.35356 2.81238 -0.003497 -0.000572 0.000595 4.93108 11.72281 1.37067 -0.001240 -0.001896 0.004341 2.84004 11.71924 4.22847 0.002872 -0.001245 0.000786 11.00686 11.21894 3.81365 0.002490 0.001263 0.003648 10.48079 11.99599 6.07762 -0.000574 -0.003374 0.000084 13.90994 8.48013 5.96073 -0.001885 -0.001771 -0.004505 13.25304 9.18138 3.72002 -0.004461 -0.002645 0.002419 10.00268 7.49387 6.42366 0.001123 -0.001792 -0.003756 12.13057 7.79104 7.61692 0.000225 0.002987 -0.000906 9.12292 9.56134 8.14388 -0.007326 -0.003291 -0.005132 10.55061 9.84087 8.96850 -0.006660 -0.002802 -0.004252 14.53601 11.42163 4.57522 -0.004477 -0.007564 0.001734 14.02224 11.56704 6.16224 -0.005275 0.003860 0.005174 19.52979 12.77295 8.63832 0.003550 0.000705 -0.002152 20.67578 12.36808 7.35511 0.005349 0.002926 -0.003211 18.76851 12.47769 4.85194 -0.001661 0.001062 0.000310 16.75927 11.39048 8.64513 0.002941 0.002503 0.008276 16.09657 10.84800 7.08531 0.005868 -0.004631 0.010261 16.32249 12.58685 7.39788 0.002193 -0.007027 0.003496 18.13215 16.49309 7.09947 0.000651 0.003573 0.000558 18.21611 15.59556 8.63522 0.001369 0.002900 -0.000390 17.19278 15.00178 7.31304 -0.001610 0.001466 0.002047 19.69438 15.00754 4.64307 0.000847 -0.003315 0.000816 21.02089 16.00350 7.77352 -0.000632 0.010618 0.008159 19.72369 8.31205 5.31881 0.002942 -0.000807 -0.011355 20.55382 8.00593 7.59253 0.001889 0.000827 -0.005065 16.17881 5.74710 6.20682 -0.004866 -0.000568 0.001357 17.18658 7.24276 4.52057 0.000768 0.008017 -0.009256 16.16113 8.28951 8.73370 -0.005718 -0.008070 -0.003991 16.76299 5.91334 8.81518 -0.002487 -0.015970 -0.005016 18.52990 8.64947 10.16698 0.022605 0.082727 0.020301 19.14360 7.09716 10.14041 0.100775 -0.059827 0.025631 19.21950 5.35247 4.48916 -0.013133 -0.004843 0.004439 18.76697 4.37439 5.77149 -0.018013 0.031255 -0.033958 ----------------------------------------------------------------------------------- total drift: -0.012340 -0.011553 0.017777 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5103849981 eV energy without entropy= -383.5601089743 energy(sigma->0) = -383.52695966 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.904 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.236 1.896 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.242 0.014 3.217 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 722.831 User time (sec): 650.835 System time (sec): 71.996 Elapsed time (sec): 725.045 Maximum memory used (kb): 1304700. Average memory used (kb): N/A Minor page faults: 406401 Major page faults: 0 Voluntary context switches: 12570